Eravacycline Dihydrochloride

Synopsis, Chemistry

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Also known as: 1334714-66-7, Eravacycline 2hcl, Tp-434-046, Eravacycline (dihydrochloride), Eravacycline dihydrochloride [usan], Wk1nmh89vj

Molecular Formula

C₂₇H₃₃Cl₂FN₄O₈

Molecular Weight

631.5 g/mol

InChI Key

XIBSSTYDNTVAEU-RZVFYPHASA-N

FDA UNII

WK1NMH89VJ

1 2D Structure

Eravacycline Dihydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;dihydrochloride

2.1.2 InChI

InChI=1S/C27H31FN4O8.2ClH/c1-31(2)20-13-8-11-7-12-14(28)9-15(30-16(33)10-32-5-3-4-6-32)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39;;/h9,11,13,20,34-35,38,40H,3-8,10H2,1-2H3,(H2,29,39)(H,30,33);2*1H/t11-,13-,20-,27-;;/m0../s1

2.1.3 InChI Key

XIBSSTYDNTVAEU-RZVFYPHASA-N

2.1.4 Canonical SMILES

CN(C)C1C2CC3CC4=C(C=C(C(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F.Cl.Cl

2.1.5 Isomeric SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

WK1NMH89VJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

2. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Dihydrochloride

3. 7-fluoro-9-pyrrolidinoacetamido-6-demethyl-6-deoxytetracycline

4. Eravacycline

5. Tp-434

6. Tp-434-046

7. Tp-434046

8. Tp434

9. Xerava

2.3.2 Depositor-Supplied Synonyms

1. 1334714-66-7

2. Eravacycline 2hcl

3. Tp-434-046

4. Eravacycline (dihydrochloride)

5. Eravacycline Dihydrochloride [usan]

6. Wk1nmh89vj

7. Tp434046

8. (4s,4as,5ar,12ar)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide;dihydrochloride

9. 1-pyrrolidineacetamide, N-((5ar,6as,7s,10as)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl)-, Hydrochloride (1:2)

10. Eravacycline Dihydrochloride (usan)

11. (4s,4as,5ar,12as)-4-(dimethylamino)-7-fluoro-3,10,12,12a-tetrahydroxy-1,11-dioxo-9-((pyrrolidin-1-ylacetyl)amino)-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide Dihydrochloride

12. Unii-wk1nmh89vj

13. Xerava (tn)

14. Tp-434 Dihydrochloride

15. Eravacycline(dihydrochloride)

16. Chembl2219414

17. Chembl4578517

18. Schembl22127657

19. Dtxsid601027691

20. Ex-a4080

21. Hy-16980a

22. At16431

23. Cs-7480

24. Eravacycline Dihydrochloride [mi]

25. Eravacycline Dihydrochloride [who-dd]

26. D10421

27. A927900

28. Eravacycline Dihydrochloride [orange Book]

29. Q27292680

30. 1-pyrrolidineacetamide, N-[(5ar,6as,7s,10as)-9-(aminocarbonyl)-7-(dimethylamino)-4-fluoro-5,5a,6,6a,7,10,10a,12-octahydro-1,8,10a,11-tetrahydroxy-10,12-dioxo-2-naphthacenyl]- Dihydrochloride

2.4 Create Date

2012-04-30

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₃Cl₂FN₄O₈
Molecular Weight	631.5 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	5
Exact Mass	630.1659476 g/mol
Monoisotopic Mass	630.1659476 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1200
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3